methyl[(6-methylpyridin-2-yl)methyl]{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 647405
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(noc1C(C)C)CN(Cc1nc(ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H20N4O/c1-10(2)14-16-13(17-19-14)9-18(4)8-12-7-5-6-11(3)15-12/h5-7,10H,8-9H2,1-4H3
• InChIKey: PFNBQQWZRUYUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl]{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(6-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3226676
• LogD (pH = 7.4): 2.439831
• Log P: 2.4415467
• 摩尔折射率: 74.8946 cm^3
• 极化性: 28.38943 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.23
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5